#------------------------------------------------------------------------------
#$Date: 2019-09-05 09:12:37 +0200 (jue 05 de sep de 2019) $
#$Revision: 218000 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/36/7233663.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7233663
loop_
_publ_author_name
'Noviyan Darmawan'
'Cheng-Han Yang'
'Matteo Mauro'
'Roland Frohlich'
'Luisa De Cola'
'Chih-Hao Chang'
'Zih-Jyun Wu'
'Cheng-Wei Tai'
_publ_section_title
;
 Highly efficient blue and deep-blue emitting zwitterionic iridium(III)
 complexes: synthesis, photophysics and electroluminescence
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2569
_journal_page_last               2582
_journal_paper_doi               10.1039/C3TC32181A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C30 H19 B F7 Ir N6'
_chemical_formula_weight         799.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.336(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6660(3)
_cell_length_b                   23.6037(8)
_cell_length_c                   12.8285(4)
_cell_measurement_reflns_used    4872
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     2869.77(16)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20569
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    9.712
_exptl_absorpt_correction_T_max  0.4434
_exptl_absorpt_correction_T_min  0.1587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+7.7991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                4894
_reflns_number_total             5092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7233663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.441405(17) 0.136585(7) 0.688413(13) 0.02577(8) Uani 1 1 d . . .
N1 N 0.4005(4) 0.11995(15) 0.8454(3) 0.0283(7) Uani 1 1 d . . .
C2 C 0.2837(5) 0.13647(18) 0.8803(4) 0.0336(10) Uani 1 1 d . . .
H2 H 0.2149 0.1577 0.8347 0.040 Uiso 1 1 calc R . .
C3 C 0.2619(6) 0.1232(2) 0.9806(4) 0.0438(12) Uani 1 1 d . . .
H3 H 0.1800 0.1355 1.0030 0.053 Uiso 1 1 calc R . .
C4 C 0.3617(6) 0.0917(2) 1.0472(4) 0.0445(12) Uani 1 1 d . . .
H4 H 0.3474 0.0816 1.1152 0.053 Uiso 1 1 calc R . .
C5 C 0.4828(5) 0.0752(2) 1.0142(4) 0.0381(10) Uani 1 1 d . . .
H5 H 0.5525 0.0541 1.0593 0.046 Uiso 1 1 calc R . .
C6 C 0.4997(5) 0.09023(18) 0.9123(3) 0.0308(9) Uani 1 1 d . . .
C7 C 0.6241(5) 0.07740(17) 0.8692(3) 0.0294(9) Uani 1 1 d . . .
N8 N 0.6249(4) 0.09337(15) 0.7675(3) 0.0298(7) Uani 1 1 d . . .
N9 N 0.7483(4) 0.08273(15) 0.7422(3) 0.0321(8) Uani 1 1 d . . .
N10 N 0.8263(4) 0.06006(15) 0.8300(3) 0.0329(8) Uani 1 1 d . . .
C11 C 0.7552(5) 0.0555(2) 0.9089(4) 0.0374(10) Uani 1 1 d . . .
H11 H 0.7881 0.0405 0.9772 0.045 Uiso 1 1 calc R . .
C12 C 0.9735(5) 0.0429(2) 0.8315(4) 0.0421(11) Uani 1 1 d . . .
H12A H 1.0330 0.0569 0.8972 0.050 Uiso 1 1 calc R . .
H12B H 1.0053 0.0612 0.7717 0.050 Uiso 1 1 calc R . .
B13 B 0.9965(6) -0.0242(3) 0.8241(4) 0.0394(12) Uani 1 1 d . . .
F14 F 0.9393(3) -0.05351(14) 0.9003(3) 0.0588(8) Uani 1 1 d . . .
F15 F 0.9385(4) -0.04479(15) 0.7235(3) 0.0622(9) Uani 1 1 d . . .
F16 F 1.1435(3) -0.03499(14) 0.8441(2) 0.0501(7) Uani 1 1 d . . .
N21 N 0.5132(4) 0.21552(16) 0.7378(3) 0.0336(8) Uani 1 1 d . . .
C22 C 0.6440(5) 0.2259(2) 0.7945(4) 0.0442(12) Uani 1 1 d . . .
H22 H 0.7045 0.1952 0.8168 0.053 Uiso 1 1 calc R . .
C23 C 0.6915(7) 0.2799(2) 0.8209(5) 0.0596(15) Uani 1 1 d . . .
H23 H 0.7828 0.2861 0.8609 0.071 Uiso 1 1 calc R . .
C24 C 0.6037(7) 0.3246(3) 0.7879(5) 0.0653(17) Uani 1 1 d . . .
H24 H 0.6346 0.3618 0.8052 0.078 Uiso 1 1 calc R . .
C25 C 0.4702(7) 0.3152(2) 0.7295(5) 0.0572(14) Uani 1 1 d . . .
H25 H 0.4104 0.3460 0.7059 0.069 Uiso 1 1 calc R . .
C26 C 0.4240(5) 0.2596(2) 0.7053(4) 0.0374(10) Uani 1 1 d . . .
C27 C 0.2861(5) 0.2411(2) 0.6464(4) 0.0396(11) Uani 1 1 d . . .
C28 C 0.1715(6) 0.2755(2) 0.6063(4) 0.0492(13) Uani 1 1 d . . .
F28 F 0.1874(4) 0.33328(14) 0.6156(3) 0.0683(10) Uani 1 1 d . . .
C29 C 0.0431(6) 0.2562(3) 0.5570(5) 0.0608(16) Uani 1 1 d . . .
H29 H -0.0321 0.2809 0.5311 0.073 Uiso 1 1 calc R . .
C30 C 0.0291(5) 0.1983(3) 0.5471(5) 0.0586(16) Uani 1 1 d . . .
F30 F -0.0982(4) 0.1769(2) 0.4988(4) 0.0948(15) Uani 1 1 d . . .
C31 C 0.1356(5) 0.1606(2) 0.5818(4) 0.0450(12) Uani 1 1 d . . .
H31 H 0.1214 0.1214 0.5716 0.054 Uiso 1 1 calc R . .
C32 C 0.2661(5) 0.1821(2) 0.6327(3) 0.0345(10) Uani 1 1 d . . .
N41 N 0.3572(4) 0.06238(15) 0.6200(3) 0.0288(7) Uani 1 1 d . . .
C42 C 0.2879(5) 0.0238(2) 0.6673(4) 0.0361(10) Uani 1 1 d . . .
H42 H 0.2832 0.0293 0.7391 0.043 Uiso 1 1 calc R . .
C43 C 0.2239(5) -0.0230(2) 0.6168(4) 0.0436(11) Uani 1 1 d . . .
H43 H 0.1759 -0.0489 0.6526 0.052 Uiso 1 1 calc R . .
C44 C 0.2322(6) -0.0311(2) 0.5114(4) 0.0467(12) Uani 1 1 d . . .
H44 H 0.1894 -0.0628 0.4740 0.056 Uiso 1 1 calc R . .
C45 C 0.3036(5) 0.0076(2) 0.4617(4) 0.0417(11) Uani 1 1 d . . .
H45 H 0.3101 0.0021 0.3903 0.050 Uiso 1 1 calc R . .
C46 C 0.3656(4) 0.05445(19) 0.5157(3) 0.0305(9) Uani 1 1 d . . .
C47 C 0.4417(5) 0.1003(2) 0.4728(3) 0.0333(10) Uani 1 1 d . . .
C48 C 0.4714(5) 0.1022(2) 0.3720(4) 0.0414(11) Uani 1 1 d . . .
F48 F 0.4312(4) 0.05895(15) 0.3026(2) 0.0599(8) Uani 1 1 d . . .
C49 C 0.5423(6) 0.1466(3) 0.3354(4) 0.0485(13) Uani 1 1 d . . .
H49 H 0.5594 0.1473 0.2658 0.058 Uiso 1 1 calc R . .
C50 C 0.5860(5) 0.1895(2) 0.4063(4) 0.0460(12) Uani 1 1 d . . .
F50 F 0.6550(4) 0.23395(16) 0.3727(3) 0.0641(9) Uani 1 1 d . . .
C51 C 0.5635(5) 0.1900(2) 0.5080(4) 0.0374(10) Uani 1 1 d . . .
H51 H 0.5969 0.2202 0.5538 0.045 Uiso 1 1 calc R . .
C52 C 0.4899(4) 0.14495(18) 0.5438(4) 0.0294(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C52 Ir C32 87.29(17) . .
C52 Ir N21 93.99(16) . .
C32 Ir N21 80.51(17) . .
C52 Ir N41 80.43(16) . .
C32 Ir N41 93.89(17) . .
N21 Ir N41 172.33(14) . .
C52 Ir N8 99.43(15) . .
C32 Ir N8 172.25(16) . .
N21 Ir N8 95.10(14) . .
N41 Ir N8 91.04(13) . .
C52 Ir N1 174.45(15) . .
C32 Ir N1 97.59(16) . .
N21 Ir N1 89.44(14) . .
N41 Ir N1 96.53(13) . .
N8 Ir N1 75.89(13) . .
C6 N1 C2 118.3(4) . .
C6 N1 Ir 116.7(3) . .
C2 N1 Ir 125.0(3) . .
N1 C2 C3 122.3(5) . .
N1 C2 H2 118.9 . .
C3 C2 H2 118.9 . .
C4 C3 C2 119.1(5) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 119.8(4) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 118.6(5) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
N1 C6 C5 121.9(4) . .
N1 C6 C7 113.8(4) . .
C5 C6 C7 124.3(4) . .
N8 C7 C11 106.4(4) . .
N8 C7 C6 118.0(4) . .
C11 C7 C6 135.4(4) . .
N9 N8 C7 111.0(3) . .
N9 N8 Ir 133.2(3) . .
C7 N8 Ir 115.5(3) . .
N8 N9 N10 104.8(3) . .
C11 N10 N9 112.4(4) . .
C11 N10 C12 127.4(4) . .
N9 N10 C12 120.2(4) . .
N10 C11 C7 105.3(4) . .
N10 C11 H11 127.3 . .
C7 C11 H11 127.3 . .
N10 C12 B13 114.5(4) . .
N10 C12 H12A 108.6 . .
B13 C12 H12A 108.6 . .
N10 C12 H12B 108.6 . .
B13 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
F15 B13 F14 109.5(5) . .
F15 B13 F16 108.2(4) . .
F14 B13 F16 107.7(4) . .
F15 B13 C12 111.4(4) . .
F14 B13 C12 111.7(4) . .
F16 B13 C12 108.2(4) . .
C22 N21 C26 119.7(4) . .
C22 N21 Ir 123.9(3) . .
C26 N21 Ir 116.4(3) . .
N21 C22 C23 122.2(5) . .
N21 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C24 C23 C22 118.8(5) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C23 C24 C25 120.2(5) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C24 C25 C26 119.6(5) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
N21 C26 C25 119.5(5) . .
N21 C26 C27 112.9(4) . .
C25 C26 C27 127.6(5) . .
C28 C27 C32 116.8(5) . .
C28 C27 C26 126.7(5) . .
C32 C27 C26 116.5(4) . .
C29 C28 F28 116.8(5) . .
C29 C28 C27 124.5(6) . .
F28 C28 C27 118.7(5) . .
C28 C29 C30 116.2(5) . .
C28 C29 H29 121.9 . .
C30 C29 H29 121.9 . .
F30 C30 C31 117.5(6) . .
F30 C30 C29 118.3(5) . .
C31 C30 C29 124.2(5) . .
C30 C31 C32 117.9(5) . .
C30 C31 H31 121.0 . .
C32 C31 H31 121.0 . .
C31 C32 C27 120.3(4) . .
C31 C32 Ir 126.3(4) . .
C27 C32 Ir 113.3(3) . .
C42 N41 C46 118.6(4) . .
C42 N41 Ir 125.1(3) . .
C46 N41 Ir 116.1(3) . .
N41 C42 C43 123.6(4) . .
N41 C42 H42 118.2 . .
C43 C42 H42 118.2 . .
C42 C43 C44 117.8(5) . .
C42 C43 H43 121.1 . .
C44 C43 H43 121.1 . .
C45 C44 C43 119.6(5) . .
C45 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
C44 C45 C46 120.5(4) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
N41 C46 C45 119.9(4) . .
N41 C46 C47 113.2(4) . .
C45 C46 C47 126.9(4) . .
C48 C47 C52 118.5(4) . .
C48 C47 C46 125.8(4) . .
C52 C47 C46 115.7(4) . .
F48 C48 C47 120.2(5) . .
F48 C48 C49 116.3(4) . .
C47 C48 C49 123.4(5) . .
C50 C49 C48 116.3(5) . .
C50 C49 H49 121.9 . .
C48 C49 H49 121.9 . .
F50 C50 C51 118.5(5) . .
F50 C50 C49 117.8(5) . .
C51 C50 C49 123.7(5) . .
C50 C51 C52 119.5(5) . .
C50 C51 H51 120.3 . .
C52 C51 H51 120.3 . .
C51 C52 C47 118.6(4) . .
C51 C52 Ir 126.9(4) . .
C47 C52 Ir 114.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir C52 2.011(4) .
Ir C32 2.015(4) .
Ir N21 2.045(4) .
Ir N41 2.054(4) .
Ir N8 2.123(3) .
Ir N1 2.163(3) .
N1 C6 1.351(6) .
N1 C2 1.351(6) .
C2 C3 1.379(7) .
C2 H2 0.9400 .
C3 C4 1.374(8) .
C3 H3 0.9400 .
C4 C5 1.377(7) .
C4 H4 0.9400 .
C5 C6 1.394(6) .
C5 H5 0.9400 .
C6 C7 1.451(6) .
C7 N8 1.360(5) .
C7 C11 1.370(6) .
N8 N9 1.320(5) .
N9 N10 1.338(5) .
N10 C11 1.334(6) .
N10 C12 1.476(6) .
C11 H11 0.9400 .
C12 B13 1.604(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
B13 F15 1.389(7) .
B13 F14 1.397(6) .
B13 F16 1.417(6) .
N21 C22 1.352(6) .
N21 C26 1.363(6) .
C22 C23 1.375(7) .
C22 H22 0.9400 .
C23 C24 1.367(9) .
C23 H23 0.9400 .
C24 C25 1.377(9) .
C24 H24 0.9400 .
C25 C26 1.403(7) .
C25 H25 0.9400 .
C26 C27 1.463(7) .
C27 C28 1.388(7) .
C27 C32 1.414(7) .
C28 C29 1.357(9) .
C28 F28 1.374(7) .
C29 C30 1.375(9) .
C29 H29 0.9400 .
C30 F30 1.361(7) .
C30 C31 1.368(7) .
C31 C32 1.397(7) .
C31 H31 0.9400 .
N41 C42 1.344(6) .
N41 C46 1.368(5) .
C42 C43 1.366(7) .
C42 H42 0.9400 .
C43 C44 1.384(7) .
C43 H43 0.9400 .
C44 C45 1.374(7) .
C44 H44 0.9400 .
C45 C46 1.378(7) .
C45 H45 0.9400 .
C46 C47 1.474(6) .
C47 C48 1.380(6) .
C47 C52 1.411(6) .
C48 F48 1.360(6) .
C48 C49 1.384(8) .
C49 C50 1.370(8) .
C49 H49 0.9400 .
C50 F50 1.359(6) .
C50 C51 1.364(7) .
C51 C52 1.405(6) .
C51 H51 0.9400 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C52 Ir N1 C6 30.2(16) . . . .
C32 Ir N1 C6 -178.4(3) . . . .
N21 Ir N1 C6 -98.1(3) . . . .
N41 Ir N1 C6 86.8(3) . . . .
N8 Ir N1 C6 -2.7(3) . . . .
C52 Ir N1 C2 -149.1(14) . . . .
C32 Ir N1 C2 2.3(4) . . . .
N21 Ir N1 C2 82.7(3) . . . .
N41 Ir N1 C2 -92.5(3) . . . .
N8 Ir N1 C2 178.0(4) . . . .
C6 N1 C2 C3 -1.1(6) . . . .
Ir N1 C2 C3 178.2(3) . . . .
N1 C2 C3 C4 -0.5(7) . . . .
C2 C3 C4 C5 1.5(7) . . . .
C3 C4 C5 C6 -0.9(7) . . . .
C2 N1 C6 C5 1.7(6) . . . .
Ir N1 C6 C5 -177.6(3) . . . .
C2 N1 C6 C7 -176.7(4) . . . .
Ir N1 C6 C7 4.0(5) . . . .
C4 C5 C6 N1 -0.7(7) . . . .
C4 C5 C6 C7 177.5(4) . . . .
N1 C6 C7 N8 -3.3(6) . . . .
C5 C6 C7 N8 178.3(4) . . . .
N1 C6 C7 C11 170.3(5) . . . .
C5 C6 C7 C11 -8.0(8) . . . .
C11 C7 N8 N9 0.0(5) . . . .
C6 C7 N8 N9 175.3(4) . . . .
C11 C7 N8 Ir -174.3(3) . . . .
C6 C7 N8 Ir 1.1(5) . . . .
C52 Ir N8 N9 11.2(4) . . . .
C32 Ir N8 N9 -138.8(11) . . . .
N21 Ir N8 N9 -83.7(4) . . . .
N41 Ir N8 N9 91.7(4) . . . .
N1 Ir N8 N9 -171.9(4) . . . .
C52 Ir N8 C7 -176.2(3) . . . .
C32 Ir N8 C7 33.9(13) . . . .
N21 Ir N8 C7 88.9(3) . . . .
N41 Ir N8 C7 -95.7(3) . . . .
N1 Ir N8 C7 0.8(3) . . . .
C7 N8 N9 N10 -0.4(4) . . . .
Ir N8 N9 N10 172.4(3) . . . .
N8 N9 N10 C11 0.8(5) . . . .
N8 N9 N10 C12 -179.6(4) . . . .
N9 N10 C11 C7 -0.8(5) . . . .
C12 N10 C11 C7 179.6(4) . . . .
N8 C7 C11 N10 0.5(5) . . . .
C6 C7 C11 N10 -173.7(5) . . . .
C11 N10 C12 B13 74.9(6) . . . .
N9 N10 C12 B13 -104.6(5) . . . .
N10 C12 B13 F15 70.8(6) . . . .
N10 C12 B13 F14 -52.0(6) . . . .
N10 C12 B13 F16 -170.3(4) . . . .
C52 Ir N21 C22 -95.4(4) . . . .
C32 Ir N21 C22 178.0(4) . . . .
N41 Ir N21 C22 -138.5(10) . . . .
N8 Ir N21 C22 4.5(4) . . . .
N1 Ir N21 C22 80.2(4) . . . .
C52 Ir N21 C26 81.0(3) . . . .
C32 Ir N21 C26 -5.5(3) . . . .
N41 Ir N21 C26 37.9(12) . . . .
N8 Ir N21 C26 -179.1(3) . . . .
N1 Ir N21 C26 -103.3(3) . . . .
C26 N21 C22 C23 -0.3(8) . . . .
Ir N21 C22 C23 176.0(4) . . . .
N21 C22 C23 C24 -0.4(10) . . . .
C22 C23 C24 C25 0.1(11) . . . .
C23 C24 C25 C26 1.0(11) . . . .
C22 N21 C26 C25 1.3(7) . . . .
Ir N21 C26 C25 -175.3(4) . . . .
C22 N21 C26 C27 -179.1(4) . . . .
Ir N21 C26 C27 4.3(5) . . . .
C24 C25 C26 N21 -1.7(9) . . . .
C24 C25 C26 C27 178.8(6) . . . .
N21 C26 C27 C28 177.6(5) . . . .
C25 C26 C27 C28 -2.8(9) . . . .
N21 C26 C27 C32 0.4(6) . . . .
C25 C26 C27 C32 179.9(5) . . . .
C32 C27 C28 C29 1.0(8) . . . .
C26 C27 C28 C29 -176.2(5) . . . .
C32 C27 C28 F28 -178.5(4) . . . .
C26 C27 C28 F28 4.2(8) . . . .
F28 C28 C29 C30 179.3(5) . . . .
C27 C28 C29 C30 -0.2(9) . . . .
C28 C29 C30 F30 179.6(6) . . . .
C28 C29 C30 C31 -1.1(10) . . . .
F30 C30 C31 C32 -179.2(5) . . . .
C29 C30 C31 C32 1.6(10) . . . .
C30 C31 C32 C27 -0.6(8) . . . .
C30 C31 C32 Ir -178.5(4) . . . .
C28 C27 C32 C31 -0.6(7) . . . .
C26 C27 C32 C31 177.0(4) . . . .
C28 C27 C32 Ir 177.6(4) . . . .
C26 C27 C32 Ir -4.9(5) . . . .
C52 Ir C32 C31 88.9(4) . . . .
N21 Ir C32 C31 -176.6(4) . . . .
N41 Ir C32 C31 8.7(4) . . . .
N8 Ir C32 C31 -120.7(12) . . . .
N1 Ir C32 C31 -88.4(4) . . . .
C52 Ir C32 C27 -89.1(3) . . . .
N21 Ir C32 C27 5.4(3) . . . .
N41 Ir C32 C27 -169.3(3) . . . .
N8 Ir C32 C27 61.3(13) . . . .
N1 Ir C32 C27 93.6(3) . . . .
C52 Ir N41 C42 -178.2(4) . . . .
C32 Ir N41 C42 -91.6(4) . . . .
N21 Ir N41 C42 -134.4(10) . . . .
N8 Ir N41 C42 82.4(4) . . . .
N1 Ir N41 C42 6.5(4) . . . .
C52 Ir N41 C46 -2.8(3) . . . .
C32 Ir N41 C46 83.8(3) . . . .
N21 Ir N41 C46 41.0(12) . . . .
N8 Ir N41 C46 -102.2(3) . . . .
N1 Ir N41 C46 -178.1(3) . . . .
C46 N41 C42 C43 -0.5(7) . . . .
Ir N41 C42 C43 174.8(4) . . . .
N41 C42 C43 C44 0.4(8) . . . .
C42 C43 C44 C45 0.1(8) . . . .
C43 C44 C45 C46 -0.6(8) . . . .
C42 N41 C46 C45 0.0(6) . . . .
Ir N41 C46 C45 -175.7(3) . . . .
C42 N41 C46 C47 178.8(4) . . . .
Ir N41 C46 C47 3.1(4) . . . .
C44 C45 C46 N41 0.5(7) . . . .
C44 C45 C46 C47 -178.1(5) . . . .
N41 C46 C47 C48 176.9(4) . . . .
C45 C46 C47 C48 -4.3(7) . . . .
N41 C46 C47 C52 -1.5(5) . . . .
C45 C46 C47 C52 177.2(4) . . . .
C52 C47 C48 F48 177.7(4) . . . .
C46 C47 C48 F48 -0.8(7) . . . .
C52 C47 C48 C49 -2.2(7) . . . .
C46 C47 C48 C49 179.4(5) . . . .
F48 C48 C49 C50 -178.4(4) . . . .
C47 C48 C49 C50 1.5(8) . . . .
C48 C49 C50 F50 -179.5(4) . . . .
C48 C49 C50 C51 0.1(8) . . . .
F50 C50 C51 C52 178.7(4) . . . .
C49 C50 C51 C52 -0.9(8) . . . .
C50 C51 C52 C47 0.2(6) . . . .
C50 C51 C52 Ir -179.1(3) . . . .
C48 C47 C52 C51 1.3(6) . . . .
C46 C47 C52 C51 179.9(4) . . . .
C48 C47 C52 Ir -179.4(3) . . . .
C46 C47 C52 Ir -0.7(5) . . . .
C32 Ir C52 C51 86.7(4) . . . .
N21 Ir C52 C51 6.4(4) . . . .
N41 Ir C52 C51 -178.9(4) . . . .
N8 Ir C52 C51 -89.4(4) . . . .
N1 Ir C52 C51 -121.6(15) . . . .
C32 Ir C52 C47 -92.6(3) . . . .
N21 Ir C52 C47 -172.9(3) . . . .
N41 Ir C52 C47 1.8(3) . . . .
N8 Ir C52 C47 91.3(3) . . . .
N1 Ir C52 C47 59.1(16) . . . .
